MMsINC Database Search


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MMsINC code: MMs00850038

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

Clc1ccccc1COc1cc2OC(=O)C=Cc2cc1

InChI:

InChI=1/C16H11ClO3/c17-14-4-2-1-3-12(14)10-19-13-7-5-11-6-8-16(18)20-15(11)9-13/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9963 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -5.32357	SlogP: 4.1176	Reactive groups: 0

Topological Properties
Globularity: 0.00323331	Sterimol/B1: 2.3723	Sterimol/B2: 2.3778	Sterimol/B3: 2.54883
Sterimol/B4: 6.48003	Sterimol/L: 16.2978

Surface and Volume Properties
Accessible surface: 500.952	Positive charged surface: 233.024	Negative charged surface: 267.928	Volume: 256.25
Hydrophobic surface: 430.606	Hydrophilic surface: 70.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.